Cas no 91671-15-7 (Benzenepropanoic acid,4-acetyl-, methyl ester)
91671-15-7 structure
Product Name:Benzenepropanoic acid,4-acetyl-, methyl ester
CAS No:91671-15-7
MF:C12H14O3
MW:206.237763881683
CID:810821
PubChem ID:231342
Update Time:2025-04-19
Benzenepropanoic acid,4-acetyl-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzenepropanoic acid,4-acetyl-, methyl ester
- methyl 3-(4-acetylphenyl)propanoate
- 3-(4-acetyl-phenyl) propionic acid methyl ester
- DTXSID90282691
- NSC27380
- 91671-15-7
- CHEMBL2252079
- FT-0737720
- SCHEMBL168858
- NSC-27380
-
- Inchi： 1S/C12H14O3/c1-9(13)11-6-3-10(4-7-11)5-8-12(14)15-2/h3-4,6-7H,5,8H2,1-2H3
- InChI Key： JSMIOKNEVAVMBO-UHFFFAOYSA-N
- SMILES： O(C)C(CCC1C=CC(C(C)=O)=CC=1)=O
Computed Properties
- Exact Mass: 206.09400
- Monoisotopic Mass: 206.094
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 5
- Complexity: 227
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- Density: 1.083
- Boiling Point: 317.6°Cat760mmHg
- Flash Point: 138.5°C
- Refractive Index: 1.509
- PSA: 43.37000
- LogP: 1.99480
Benzenepropanoic acid,4-acetyl-, methyl ester Related Literature
-
Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
91671-15-7 (Benzenepropanoic acid,4-acetyl-, methyl ester) Related Products
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- 2680771-01-9(4-cyclopentyl-3-{(prop-2-en-1-yloxy)carbonylamino}butanoic acid)
- 1444113-98-7(N-(3-cyanothiolan-3-yl)-2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-4-carboxamide)
- 332062-08-5(Fmoc-S-3-amino-4,4-diphenyl-butyric acid)
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